GENERAL INFO
| Title: | metconazole_trans_CONF25_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466638 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C17H23ClN3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C22 | 1.735064 |
| O2 | H38 | 0.964851 |
| O2 | C6 | 1.414341 |
| N3 | N4 | 1.335701 |
| N3 | C11 | 1.458824 |
| N3 | C16 | 1.321761 |
| N4 | H45 | 1.019022 |
| N4 | C21 | 1.319161 |
| N5 | C16 | 1.324739 |
| N5 | C21 | 1.322998 |
| C6 | C11 | 1.532744 |
| C6 | C7 | 1.565583 |
| C6 | C8 | 1.544502 |
| C7 | C9 | 1.537973 |
| C7 | C14 | 1.526009 |
| C7 | C13 | 1.533326 |
| C8 | C10 | 1.531761 |
| C8 | C12 | 1.530800 |
| C8 | H23 | 1.096474 |
| C9 | C10 | 1.541462 |
| C9 | H24 | 1.090915 |
| C9 | H25 | 1.092218 |
| C10 | H27 | 1.089557 |
| C10 | H26 | 1.092816 |
| C11 | H28 | 1.088215 |
| C11 | H29 | 1.089397 |
| C12 | H31 | 1.093288 |
| C12 | H30 | 1.090965 |
| C12 | C15 | 1.504314 |
| C13 | H32 | 1.090519 |
| C13 | H33 | 1.090850 |
| C13 | H34 | 1.091440 |
| C14 | H35 | 1.090725 |
| C14 | H37 | 1.091357 |
| C14 | H36 | 1.092186 |
| C15 | C17 | 1.393223 |
| C15 | C18 | 1.391454 |
| C16 | H39 | 1.078463 |
| C17 | C19 | 1.386358 |
| C17 | H40 | 1.083641 |
| C18 | C20 | 1.387643 |
| C18 | H41 | 1.083234 |
| C19 | C22 | 1.386413 |
| C19 | H42 | 1.081723 |
| C20 | H43 | 1.081628 |
| C20 | C22 | 1.384879 |
| C21 | H44 | 1.077835 |
Solvation input
| CPCM Dielectric | -0.12053091Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1361.28896594 | Eh |
| Nuclear Repulsion | 2006.39070798 | Eh |
| Electronic Energy | -3367.67967392 | Eh |
| One Electron Energy | -5821.88823856 | Eh |
| Two Electron Energy | 2454.20856464 | Eh |
| Potential Energy | -2717.72910386 | Eh |
| Kinetic Energy | 1356.44013792 | Eh |
| Virial Ratio | 2.00357467 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.29435 | 33.10167 | -4.19268 |
| y | -1.57389 | -2.55031 | -4.12420 |
| z | 5.05133 | -4.29005 | 0.76128 |
| μ [Debye] | 15.07333 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1361.28896594 | Eh |
| Dispersion correction | -0.02620544 | Eh |
| Final Single Point Energy | -1361.31517138 | Eh |
| CPCM Dielectric | -0.12053091 | Eh |
| Nuclear Repulsion | 2006.39070798 | Eh |
Report data
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